BioLiP

PDB

BioLiP

PDB CCD ID:

A1L73

Number of entries in BioLiP:

Chemical formula:

C27 H40 O6 Si

InChI:

InChI=1S/C27H40O6Si/c1-7-27(31,8-2)18-33-23-11-13-25(20(4)16-23)34(5,6)24-12-10-22(15-19(24)3)32-17-21(28)9-14-26(29)30/h10-13,15-16,21,28,31H,7-9,14,17-18H2,1-6H3,(H,29,30)/t21-/m0/s1

InChIKey:

OSYCNJSNXPMJRY-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CC)(COc1ccc(c(c1)C)[Si](C)(C)c2ccc(cc2C)OCC(CCC(=O)O)O)O
OpenEye OEToolkits 2.0.7	CCC(CC)(COc1ccc(c(c1)C)[Si](C)(C)c2ccc(cc2C)OC[C@H](CCC(=O)O)O)O
CACTVS 3.385	CCC(O)(CC)COc1ccc(c(C)c1)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)cc2C
CACTVS 3.385	CCC(O)(CC)COc1ccc(c(C)c1)[Si](C)(C)c2ccc(OC[C@@H](O)CCC(O)=O)cc2C

Name:

(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-2-methyl-phenyl]-dimethyl-silyl]-3-methyl-phenoxy]-4-oxidanyl-pentanoic acid

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).